IBS-ZINC03881971

MMsINC code: MMs01871535

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₈
• SMILES: OC12C(C(N(C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1C
• InChI: InChI=1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12,14-15,17,25,27-28,32H,1-3H3,(H2,23,31)/t7-,10+,12+,14+,15-,17-,22-/m0/s1

Potential Energy
Epot(MMFF94)=132.716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.44 g/mol
• logS: -2.85731
• SlogP: -0.9744
• Reactive groups: 1

Topological Properties

• Globularity: 0.225422
• Sterimol/B1: 2.42309
• Sterimol/B2: 3.90901
• Sterimol/B3: 5.13567
• Sterimol/B4: 9.0815
• Sterimol/L: 14.2715

Surface and Volume Properties

• Accessible surface: 593.397
• Positive charged surface: 392.905
• Negative charged surface: 200.492
• Volume: 378.125
• Hydrophobic surface: 305.254
• Hydrophilic surface: 288.143

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1